N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine

C13H23F2N2OP — CID 174024419

IUPACN'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine
SMILESC=C(/C=C(\CC/C=C\C)OP(F)F)NCCCCN
InChIInChI=1S/C13H23F2N2OP/c1-3-4-5-8-13(18-19(14)15)11-12(2)17-10-7-6-9-16/h3-4,11,17H,2,5-10,16H2,1H3/b4-3-,13-11+
InChIKeyQDTQAPQGKZUQDY-KBCNIFDOSA-N
MW292.31 g/mol
LogP4.25
Rot. Bonds11

About N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine

N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine (PubChem CID 174024419) has the molecular formula C13H23F2N2OP and a molecular weight of 292.31 g/mol. Its IUPAC name is N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine
PubChem CID174024419
Molecular FormulaC13H23F2N2OP
Molecular Weight292.31 g/mol
Exact Mass292.15
IUPAC NameN'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine
SMILESC=C(/C=C(\CC/C=C\C)OP(F)F)NCCCCN
InChIInChI=1S/C13H23F2N2OP/c1-3-4-5-8-13(18-19(14)15)11-12(2)17-10-7-6-9-16/h3-4,11,17H,2,5-10,16H2,1H3/b4-3-,13-11+
InChIKeyQDTQAPQGKZUQDY-KBCNIFDOSA-N
XLogP4.25
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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(5Z)-hepta-1,5-dien-2-ol
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N,N'-bis[(E)-dec-8-enyl]hexanediamide
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6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
N,N'-bis(7-aminoheptyl)pentanediamide
CID 86136288
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
6-aminohexylcarbamic acid;ethane-1,2-diol;bis(prop-1-ene)
CID 173415166
N'-[1-(3-aminopropylamino)ethenyl]propane-1,3-diamine
CID 22616707

Frequently Asked Questions

What is the IUPAC name of N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine?
The IUPAC name of N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine (CID 174024419) is N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine?
The canonical SMILES for N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine is C=C(/C=C(\CC/C=C\C)OP(F)F)NCCCCN.
What is the InChIKey of N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine?
The InChIKey is QDTQAPQGKZUQDY-KBCNIFDOSA-N. The full InChI is InChI=1S/C13H23F2N2OP/c1-3-4-5-8-13(18-19(14)15)11-12(2)17-10-7-6-9-16/h3-4,11,17H,2,5-10,16H2,1H3/b4-3-,13-11+.
What are the key properties of N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine?
N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine has a molecular weight of 292.31 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E,7Z)-4-difluorophosphanyloxynona-1,3,7-trien-2-yl]butane-1,4-diamine is sourced from PubChem (CID 174024419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).